(E)-3,28,33-trihydroxytritriacont-4-en-1,29,31-triyn-16-one

C33H52O4 — CID 10697103

IUPAC(E)-3,28,33-trihydroxytritriacont-4-en-1,29,31-triyn-16-one
SMILESC#CC(O)/C=C/CCCCCCCCCCC(=O)CCCCCCCCCCCC(O)C#CC#CCO
InChIInChI=1S/C33H52O4/c1-2-31(35)25-19-14-10-6-3-4-7-11-15-20-26-32(36)27-21-16-12-8-5-9-13-17-22-28-33(37)29-23-18-24-30-34/h1,19,25,31,33-35,37H,3-17,20-22,26-28,30H2/b25-19+
InChIKeyRJZRGSHWWGEAEA-NCELDCMTSA-N
MW512.78 g/mol
LogP6.66
Rot. Bonds24

About (E)-3,28,33-trihydroxytritriacont-4-en-1,29,31-triyn-16-one

(E)-3,28,33-trihydroxytritriacont-4-en-1,29,31-triyn-16-one (PubChem CID 10697103) has the molecular formula C33H52O4 and a molecular weight of 512.78 g/mol. Its IUPAC name is (E)-3,28,33-trihydroxytritriacont-4-en-1,29,31-triyn-16-one.

Molecular Properties

Compound Name(E)-3,28,33-trihydroxytritriacont-4-en-1,29,31-triyn-16-one
PubChem CID10697103
Molecular FormulaC33H52O4
Molecular Weight512.78 g/mol
Exact Mass512.39
IUPAC Name(E)-3,28,33-trihydroxytritriacont-4-en-1,29,31-triyn-16-one
SMILESC#CC(O)/C=C/CCCCCCCCCCC(=O)CCCCCCCCCCCC(O)C#CC#CCO
InChIInChI=1S/C33H52O4/c1-2-31(35)25-19-14-10-6-3-4-7-11-15-20-26-32(36)27-21-16-12-8-5-9-13-17-22-28-33(37)29-23-18-24-30-34/h1,19,25,31,33-35,37H,3-17,20-22,26-28,30H2/b25-19+
InChIKeyRJZRGSHWWGEAEA-NCELDCMTSA-N
XLogP6.66
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tetratriacont-30-en-2,4,19,33-tetrayne-1,6,32-triol
CID 162856329
pentatriaconta-17,31-dien-2,4,19,34-tetrayne-1,6,33-triol
CID 163107012
(6R)-tricos-16-en-2,4-diyne-1,6-diol
CID 162886871
(Z,6R)-tricos-16-en-2,4-diyne-1,6-diol
CID 23425024
hentriacont-28-en-2,4,16,30-tetrayne-1,6-diol
CID 72971928
33,44-dihydroxyhexatetraconta-3,25,42-trien-1,31,34,45-tetrayn-19-one
CID 85211531
(6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol
CID 11245738
(3R,4E,11E,17E,28E,30R)-dotriaconta-4,11,17,28-tetraen-1,31-diyne-3,30-diol
CID 53262797
(3R,4E,26E,28R)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol
CID 162943596
(3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol
CID 162943598
19-methylicos-4-en-1-yn-3-ol
CID 1660
(E,3S)-henicos-4-en-1-yn-3-ol
CID 5469782

Frequently Asked Questions

What is the IUPAC name of (E)-3,28,33-trihydroxytritriacont-4-en-1,29,31-triyn-16-one?
The IUPAC name of (E)-3,28,33-trihydroxytritriacont-4-en-1,29,31-triyn-16-one (CID 10697103) is (E)-3,28,33-trihydroxytritriacont-4-en-1,29,31-triyn-16-one.
What is the SMILES notation for (E)-3,28,33-trihydroxytritriacont-4-en-1,29,31-triyn-16-one?
The canonical SMILES for (E)-3,28,33-trihydroxytritriacont-4-en-1,29,31-triyn-16-one is C#CC(O)/C=C/CCCCCCCCCCC(=O)CCCCCCCCCCCC(O)C#CC#CCO.
What is the InChIKey of (E)-3,28,33-trihydroxytritriacont-4-en-1,29,31-triyn-16-one?
The InChIKey is RJZRGSHWWGEAEA-NCELDCMTSA-N. The full InChI is InChI=1S/C33H52O4/c1-2-31(35)25-19-14-10-6-3-4-7-11-15-20-26-32(36)27-21-16-12-8-5-9-13-17-22-28-33(37)29-23-18-24-30-34/h1,19,25,31,33-35,37H,3-17,20-22,26-28,30H2/b25-19+.
What are the key properties of (E)-3,28,33-trihydroxytritriacont-4-en-1,29,31-triyn-16-one?
(E)-3,28,33-trihydroxytritriacont-4-en-1,29,31-triyn-16-one has a molecular weight of 512.78 g/mol, XLogP of 6.66, 24 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,28,33-trihydroxytritriacont-4-en-1,29,31-triyn-16-one is sourced from PubChem (CID 10697103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).